Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -3.525182 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.55583367] Tmp Energy: -3.525182078828008 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.525182 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55583363] Tmp Energy: -3.5251820788280015 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.525182 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.55583364] Tmp Energy: -3.525182078828001 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.525182 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.55583363] Tmp Energy: -3.525182078827996 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.525182 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.55583363] Tmp Energy: -3.5251820788280046 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5558336734771743, 3.3389271293025007] Optimization terminated successfully. Current function value: -3.525183 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.55624343 4.17232148] Tmp Energy: -3.5251829292459025 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5558336734771743, 3.547610074883907] Optimization terminated successfully. Current function value: -3.525183 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.55624348 4.17232134] Tmp Energy: -3.525182929245887 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5558336734771743, 3.756293020465313] Optimization terminated successfully. Current function value: -3.525183 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.55624343 4.17232148] Tmp Energy: -3.5251829292458963 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5558336734771743, 3.964975966046719] Optimization terminated successfully. Current function value: -3.525183 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.55624344 4.17232146] Tmp Energy: -3.5251829292459065 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5558336734771743, 4.1736589116281255] Optimization terminated successfully. Current function value: -3.525183 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.55624346 4.17232141] Tmp Energy: -3.5251829292459025 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5558336734771743, 4.382341857209532] Optimization terminated successfully. Current function value: -3.525183 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.55624343 4.17232152] Tmp Energy: -3.525182929245896 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5558336734771743, 4.591024802790939] Optimization terminated successfully. Current function value: -3.525183 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.5562435 4.17232118] Tmp Energy: -3.525182929245883 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5558336734771743, 4.799707748372344] Optimization terminated successfully. Current function value: -3.525183 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.5562434 4.17232151] Tmp Energy: -3.525182929245904 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5558336734771743, 5.008390693953751] Optimization terminated successfully. Current function value: -3.525183 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.55624348 4.17232131] Tmp Energy: -3.5251829292458936 -------- Lattice Constants: [2.55624344 4.17232146] Energy: -3.5251829292459065 Lattice Constants: 2.5562434412293205 4.172321458332538 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5562434412293205 "source-unit" "angstrom" } "c" { "source-value" 4.172321458332538 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 3.5251829292459065 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5562434412293205 "source-unit" "angstrom" } "c" { "source-value" 4.172321458332538 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]